Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GIY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H22N6O5S2/c1-33-17-7-5-15(6-8-17)12-19(22(29)26-30)28-14-16(25-27-28)13-24-35(31,32)21-10-9-20(34-21)18-4-2-3-11-23-18/h2-11,14,19,24,30H,12-13H2,1H3,(H,26,29)/t19-/m0/s1
2 InChIKey InChI 1.03 VCCACZUFRCVVFN-IBGZPJMESA-N
3 SMILES ACDLabs 12.01 O=S(=O)(NCc1cn(nn1)C(Cc1ccc(OC)cc1)C(=O)NO)c1ccc(s1)c1ncccc1
4 SMILES CACTVS 3.385 COc1ccc(C[CH](n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2)C(=O)NO)cc1
5 SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)CC(C(=O)NO)n2cc(nn2)CNS(=O)(=O)c3ccc(s3)c4ccccn4
6 Canonical SMILES CACTVS 3.385 COc1ccc(C[C@H](n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2)C(=O)NO)cc1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C[C@@H](C(=O)NO)n2cc(nn2)CNS(=O)(=O)c3ccc(s3)c4ccccn4